3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid

C18H24FNO3 — CID 120513053

IUPAC3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO3/c19-15-10-8-13(9-11-15)16(12-17(21)22)20-18(23)14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-7,12H2,(H,20,23)(H,21,22)
InChIKeySCOAMLRAMVMSSY-UHFFFAOYSA-N
MW321.39 g/mol
LogP3.82
Rot. Bonds5

About 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid

3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 120513053) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
PubChem CID120513053
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO3/c19-15-10-8-13(9-11-15)16(12-17(21)22)20-18(23)14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-7,12H2,(H,20,23)(H,21,22)
InChIKeySCOAMLRAMVMSSY-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
3-[(2-cyclopentylacetyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 45431634
3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid
CID 166313098
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
(3R)-3-(cyclohexanecarbonylamino)-3-phenylpropanoate
CID 8022396
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
(3R)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoate
CID 6926645
(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124681537
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
(3R)-3-cyclohexyl-3-(4-fluorophenyl)propanoic acid
CID 51711852

Frequently Asked Questions

What is the IUPAC name of 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid (CID 120513053) is 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)C1CCCCCCC1)c1ccc(F)cc1.
What is the InChIKey of 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SCOAMLRAMVMSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3/c19-15-10-8-13(9-11-15)16(12-17(21)22)20-18(23)14-6-4-2-1-3-5-7-14/h8-11,14,16H,1-7,12H2,(H,20,23)(H,21,22).
What are the key properties of 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid?
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 321.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 120513053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).